ChemSpider 2D Image | 2,2'-{16-[3-({2-Amino-5-[(2-methyl-2-propanyl)oxy]-5-oxopentanoyl}amino)propyl]-4-(4-methoxyphenyl)-13,16,19,25,26,27-hexaazatetracyclo[19.3.1.1~2,6~.1~7,11~]heptacosa-1(25),2(27),3,5,7(26),8,10,21,23 -nonaene-13,19-diyl}diacetic acid | C44H56N8O8

2,2'-{16-[3-({2-Amino-5-[(2-methyl-2-propanyl)oxy]-5-oxopentanoyl}amino)propyl]-4-(4-methoxyphenyl)-13,16,19,25,26,27-hexaazatetracyclo[19.3.1.12,6.17,11]heptacosa-1(25),2(27),3,5,7(26),8,10,21,23 -nonaene-13,19-diyl}diacetic acid

  • Molecular FormulaC44H56N8O8
  • Average mass824.964 Da
  • Monoisotopic mass824.422119 Da
  • ChemSpider ID8138158

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2,2'-{16-[3-({2-Amino-5-[(2-methyl-2-propanyl)oxy]-5-oxopentanoyl}amino)propyl]-4-(4-methoxyphenyl)-13,16,19,25,26,27-hexaazatetracyclo[19.3.1.12,6.17,11]heptacosa-1(25),2(27),3,5,7(26),8,10,21,23 -nonaen-13,19-diyl}diessigsäure [German] [ACD/IUPAC Name]
2,2'-{16-[3-({2-Amino-5-[(2-methyl-2-propanyl)oxy]-5-oxopentanoyl}amino)propyl]-4-(4-methoxyphenyl)-13,16,19,25,26,27-hexaazatetracyclo[19.3.1.12,6.17,11]heptacosa-1(25),2(27),3,5,7(26),8,10,21,23 -nonaene-13,19-diyl}diacetic acid [ACD/IUPAC Name]
Acide 2,2'-{16-[3-({2-amino-5-[(2-méthyl-2-propanyl)oxy]-5-oxopentanoyl}amino)propyl]-4-(4-méthoxyphényl)-13,16,19,25,26,27-hexaazatétracyclo[19.3.1.12,6.17,11]heptacosa-1(25),2(27),3,5,7(26),8,10
 ,21,23-nonaène-13,19-diyl}diacétique [French] [ACD/IUPAC Name]
α-Glutamine, N-[3-[13,19-bis(carboxymethyl)-4-(4-methoxyphenyl)-13,16,19,25,26,27-hexaazatetracyclo[19.3.1.12,6.17,11]heptacosa-1(25),2,4,6(27),7,9,11(26),21,23-nonaen-16-yl]propyl]-, 1,1-dime
 thylethyl ester [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 1029.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 157.6±3.0 kJ/mol
Flash Point: 576.4±34.3 °C
Index of Refraction: 1.575
Molar Refractivity: 224.0±0.3 cm3
#H bond acceptors: 16
#H bond donors: 5
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 2.62
ACD/LogD (pH 5.5): -1.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 214 Å2
Polarizability: 88.8±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 678.2±3.0 cm3

Click to predict properties on the Chemicalize site


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